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CHEMDIV-ZINC04570998

 MMsINC code: MMs00938044
Type: Ionized
Formula: C20H30ClN2O+
SMILES:   Clc1ccc(cc1)C([NH+]1CC(CCC1)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H29ClN2O/c1-15-6-5-13-23(14-15)19(16-9-11-17(21)12-10-16)20(24)22-18-7-3-2-4-8-18/h9-12,15,18-19H,2-8,13-14H2,1H3,(H,22,24)/p+1/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.926 g/mol  logS: -4.56586  SlogP: 3.2403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875695  Sterimol/B1: 2.10433  Sterimol/B2: 3.59572  Sterimol/B3: 3.96379
  Sterimol/B4: 12.5916  Sterimol/L: 15.0582 
 
 Surface and Volume Properties
  Accessible surface: 635.073  Positive charged surface: 441.362  Negative charged surface: 193.71  Volume: 363.875
  Hydrophobic surface: 580.272  Hydrophilic surface: 54.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00938043
CHEMDIV-ZINC04570998